2,7,12,17,21,22,23,24-octaazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8(23),9,11,13(22),14,16,18(21),19-dodecaene

• ChemBase ID: 129045
• Molecular Formular: C16H8N8
• Molecular Mass: 312.28832
• Monoisotopic Mass: 312.0871923
• SMILES: C1=CC2=N/C/1=N\C1=N/C(=N\C3=N/C(=N\C4=N/C(=N\2)/C=C4)/C=C3)/C=C1
• Canonical SMILES: C1=C/C/2=N/C3=N/C(=N\C4=N/C(=N\C5=N/C(=N\C1=N2)/C=C5)/C=C4)/C=C3
• InChI: InChI=1S/C16H8N8/c1-2-10-17-9(1)21-11-3-4-13(18-11)23-15-7-8-16(20-15)24-14-6-5-12(19-14)22-10/h1-8H/b21-9-,21-11-,22-10-,22-12-,23-13-,23-15-,24-14-,24-16-
• InChIKey: XWHBIHBIXHSMGK-OFLSRJHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,12,17,21,22,23,24-octaazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3(24),4,6,8(23),9,11,13(22),14,16,18(21),19-dodecaene
• IUPAC Traditional name: porphyrazine
• Synonyms: 5,10,15,20-Tetraazaporphine; Tetraazaporphine; Tetraazaporphyrin; Tetrazaporphin; Porphyrazine

Database IDs

• CAS Number: 500-77-6
• PubChem SID: 162223346
• PubChem CID: 18965963
• Chemspider ID: 24785772
• Wikipedia Title: Porphyrazine

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -1.4531597
• LogD (pH = 7.4): -1.4531597
• Log P: -1.4531597
• Molar Refractivity: 90.2624 cm^3
• Polarizability: 31.428198 Å^3
• Polar Surface Area: 98.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true